Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.
Compound
| ID: | 547 | |
|---|---|---|
| Name: | n-butyl octadecanoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 433.15 |
experimental value |
| 448.06 |
FP_PLS-MD: PLS-MD model for flash point (Test set) |
| 407.95 |
FP_SVM-GD: SVM-GD model for flash point (Test set) |
| 411.04 |
FP_NN-MD: NN-MD model for flash point (Test set) |
| 404.1 |
FP_NN-GD: NN-GD model for flash point (Test set) |
| 417.8 |
FP_consensus: Consensus model for flash point (Test set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| 86.3 |
experimental value |
| 93.54 |
CN_SVM-GD: SVM-GD model for cetane number (Training set) |
| 87.27 |
CN_SVM-MD: SVM-MD model for cetane number (Training set) |
| 91.86 |
CN_NN-MD: NN-MD model for cetane number (Training set) |
| 89.67 |
CN_GRNN-MD: GRNN-MD model for cetane number (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5027013 | US EPA CompTox Dashboard |